4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid

C16H16ClNO2 — CID 106900803

IUPAC4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
SMILESCCc1ccc(CNc2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C16H16ClNO2/c1-2-11-3-5-12(6-4-11)10-18-15-9-13(17)7-8-14(15)16(19)20/h3-9,18H,2,10H2,1H3,(H,19,20)
InChIKeyIUDQBOPDWYHXSF-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.21
Rot. Bonds5

About 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid

4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid (PubChem CID 106900803) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
PubChem CID106900803
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
SMILESCCc1ccc(CNc2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C16H16ClNO2/c1-2-11-3-5-12(6-4-11)10-18-15-9-13(17)7-8-14(15)16(19)20/h3-9,18H,2,10H2,1H3,(H,19,20)
InChIKeyIUDQBOPDWYHXSF-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
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methyl 4-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
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N-(2-carbamothioyl-5-chlorophenyl)-4-ethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid (CID 106900803) is 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid is CCc1ccc(CNc2cc(Cl)ccc2C(=O)O)cc1.
What is the InChIKey of 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid?
The InChIKey is IUDQBOPDWYHXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-2-11-3-5-12(6-4-11)10-18-15-9-13(17)7-8-14(15)16(19)20/h3-9,18H,2,10H2,1H3,(H,19,20).
What are the key properties of 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid?
4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid has a molecular weight of 289.76 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 106900803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).